[gmx-users] angular momentum.
David van der Spoel
spoel at xray.bmc.uu.se
Fri Sep 27 10:44:15 CEST 2002
On Fri, 2002-09-27 at 10:26, Nguyen Hoang Phuong wrote:
> Dear All,
> the simulations of a peptide in vacuum are performed using NVE
> ensemble. In principal, the angular momentum of the molecule should be
> conserved but in my simulations, its magnitude increases as a function of
> time. Does anyone know why?
Have you turned on the angular center of mass motion removal?
> Another question is that how GROMACS calculates the rotational
> inertia tensor for a planar molecule?
It will crash with a determinant error...
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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